(4-aminobutyl)(benzyl)methylamine

• ChemBase ID: 161647
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1ccccc1CN(CCCCN)C
• Canonical SMILES: NCCCCN(Cc1ccccc1)C
• InChI: InChI=1S/C12H20N2/c1-14(10-6-5-9-13)11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11,13H2,1H3
• InChIKey: LNKXNYGPRVTRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobutyl)(benzyl)methylamine
• IUPAC Traditional name: (4-aminobutyl)(benzyl)methylamine
• Synonyms: N-Methyl-N-(phenylmethyl)-1,4-butanediamine; N-Benzyl-N-methylputrescine

Database IDs

• CAS Number: 221196-25-4
• PubChem SID: 162255782
• PubChem CID: 7138426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.7129264
• LogD (pH = 7.4): -3.0038395
• Log P: 1.6949812
• Molar Refractivity: 62.0605 cm^3
• Polarizability: 24.497896 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - B285695

A key intermediate in the biosynthesis of Nicotine and the tropane alkaloids.

REFERENCES

• Contreras, J., et al.: J. Med. Chem., 42, 730 (1999)
• Vos, T., et al.: Bioorg. Med. Chem. Lett., 16, 2302 (1999)